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Molecule
Dieldrin
CAS: 60-57-1 · C12H8Cl6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-57-1
- Molecular Formula
- C12H8Cl6O
- Molecular Mass
- 380.91 g/mol
Identifiers
CAS Registry Number
60-57-1
SMILES
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChI Key
DFBKLUNHFCTMDC-PICURKEMNA-N
InChI
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
Names and Synonyms
- Dieldrin Synonym
- 2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aR,2R,2aS,3S,6R,6aR,7S,7aS)-rel- Synonym
- 2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aα,2β,2aα,3β,6β,6aα,7β,7aα)- Synonym
- 1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-, endo,exo- Synonym
- rel-(1aR,2R,2aS,3S,6R,6aR,7S,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphth[2,3-b]oxirene Synonym
- Dieldrin Synonym
- HEOD Synonym
- 1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-endo-1,4-exo-5,8-dimethanonaphthalene Synonym
- Illoxol Synonym
- Octalox Synonym
- 1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo,exo-5,8-dimethanonaphthalene Synonym
- Aldrin epoxide Synonym
- Insectlack Synonym
- Alvit 55 Synonym
- ENT-16225 Synonym
- Red Shield Synonym
- SD 3417 Synonym
- Dieldrex Synonym
- Dielmoth Synonym
- Dorytox Synonym
- Moth Snub D Synonym
- Kombi-Albertan Synonym
- Termitox Synonym
- exo-Dieldrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.91 g/mol | CAS Common Chemistry |
| 380.913 g/mol | RDKit | |
| 380.895 g/mol | chempirical lib | |
| Density | 1.75 g/cm³ | CAS Common Chemistry |
| 1.75 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dieldrin | CAS Common Chemistry |
| Boiling Point | 330 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- | CAS Common Chemistry |
| InChI Key | InChIKey=DFBKLUNHFCTMDC-PICURKEMNA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | Dieldrin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 4.481400000000002 | RDKit |
| 4.4814 | RDKit | |
| Molar Refractivity | 77.57500000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 377.870630956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 380.91 g/mol; density = 1.750 g/mL. Edit any field — others recompute live.
